| 9 |
|
CH4 16.05 |
| 10 |
|
CH3 15.04 |
| 11 |
|
CH2 14.03 |
| 12 |
< |
CH 13.02 |
| 12 |
> |
CH 13.02 |
| 13 |
> |
DIP 9.00764 |
| 14 |
|
SSD 18.0153 |
| 15 |
|
SSD1 18.0153 |
| 16 |
|
SSD_E 18.0153 |
| 17 |
|
SSD_RF 18.0153 |
| 18 |
|
TAP 18.0153 |
| 19 |
+ |
O_DIP3P 15.9994 |
| 20 |
|
O_TIP3P 15.9994 |
| 21 |
|
O_TIP4P 15.9994 |
| 22 |
< |
O_TIP4P-Ew 15.9994 |
| 22 |
> |
O_TIP4P-Ew 15.9994 |
| 23 |
|
O_TIP5P 15.9994 |
| 24 |
+ |
O_TIP5P-E 15.9994 |
| 25 |
|
O_SPCE 15.9994 |
| 26 |
|
O_SPC 15.9994 |
| 27 |
+ |
H_DIP3P 1.0079 |
| 28 |
|
H_TIP3P 1.0079 |
| 29 |
|
H_TIP4P 1.0079 |
| 30 |
< |
H_TIP4P-Ew 1.0079 |
| 30 |
> |
H_TIP4P-Ew 1.0079 |
| 31 |
|
H_TIP5P 1.0079 |
| 32 |
|
H_SPCE 1.0079 |
| 33 |
|
H_SPC 1.0079 |
| 34 |
|
EP_TIP4P 0.0 |
| 35 |
< |
EP_TIP4P-Ew 0.0 |
| 35 |
> |
EP_TIP4P-Ew 0.0 |
| 36 |
|
EP_TIP5P 0.0 |
| 37 |
|
HEAD 196 |
| 38 |
|
TB1 14.03 |
| 42 |
|
TB3 28.06 |
| 43 |
|
TE3 30.08 |
| 44 |
|
H 1.00794 |
| 45 |
< |
He 4.002602 |
| 45 |
> |
He 4.002602 |
| 46 |
|
C 12.0107 |
| 47 |
|
N 14.00674 |
| 48 |
|
O 15.9994 |
| 50 |
|
Ne 20.1797 |
| 51 |
|
S 32.066 |
| 52 |
|
Cl 35.4527 |
| 53 |
+ |
Cl- 35.4527 |
| 54 |
+ |
Na+ 22.98977 |
| 55 |
|
Ar 39.948 |
| 56 |
|
Br 79.904 |
| 57 |
< |
Kr 83.80 |
| 58 |
< |
Cl- 35.4527 |
| 59 |
< |
Na+ 22.9898 |
| 57 |
> |
Kr 83.80 |
| 58 |
> |
U 1.00 |
| 59 |
> |
GBPaper 48.0428 |
| 60 |
> |
linear 48.0428 |
| 61 |
> |
Pchg+ 5.000 |
| 62 |
> |
Pchg- 5.000 |
| 63 |
> |
PDIP 10.000 |
| 64 |
> |
DPD 72.06112 |
| 65 |
|
end AtomTypes |
| 66 |
|
|
| 67 |
|
begin DirectionalAtomTypes |
| 68 |
|
//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
| 69 |
+ |
H_DIP3P 0 0 0 |
| 70 |
+ |
DIP 0.8202 0.8202 0 |
| 71 |
|
SSD 1.7696 0.6145 1.1550 |
| 72 |
|
SSD1 1.7696 0.6145 1.1550 |
| 73 |
|
SSD_E 1.7696 0.6145 1.1550 |
| 74 |
|
SSD_RF 1.7696 0.6145 1.1550 |
| 75 |
< |
TAP 1.7696 0.6145 1.1550 |
| 75 |
> |
TAP 1.7696 0.6145 1.1550 |
| 76 |
|
HEAD 1125 1125 250 |
| 77 |
+ |
GBPaper 86.477 86.477 0 |
| 78 |
+ |
linear 86.477 86.477 0 |
| 79 |
+ |
PDIP 10.0 10.0 0 |
| 80 |
|
end DirectionalAtomTypes |
| 81 |
< |
|
| 81 |
> |
|
| 82 |
> |
begin GayBerneAtomTypes |
| 83 |
> |
//Name Sigma l2b_ratio eps eps_ratio mu nu |
| 84 |
> |
GBPaper 3.35 3.0 0.774729 0.2 2.0 1.0 |
| 85 |
> |
linear 2.8104 3.555721 0.774729 0.150814 2.0 1.0 |
| 86 |
> |
end GayBerneAtomTypes |
| 87 |
> |
|
| 88 |
|
begin LennardJonesAtomTypes |
| 89 |
< |
//Name epsilon sigma |
| 89 |
> |
//Name epsilon sigma |
| 90 |
> |
DIP 0.038025 3.12 |
| 91 |
|
SSD 0.152 3.051 |
| 92 |
< |
SSD1 0.152 3.016 |
| 93 |
< |
SSD_E 0.152 3.035 |
| 94 |
< |
SSD_RF 0.152 3.019 |
| 95 |
< |
TAP 0.152 3.035 |
| 92 |
> |
SSD1 0.152 3.016 |
| 93 |
> |
SSD_E 0.152 3.035 |
| 94 |
> |
SSD_RF 0.152 3.019 |
| 95 |
> |
TAP 0.152 2.9 |
| 96 |
> |
O_DIP3P 0.1521 3.15061 |
| 97 |
|
O_TIP3P 0.1521 3.15061 |
| 98 |
|
O_TIP4P 0.1550 3.15365 |
| 99 |
< |
O_TIP4P-Ew 0.16275 3.16435 |
| 99 |
> |
O_TIP4P-Ew 0.16275 3.16435 |
| 100 |
|
O_TIP5P 0.16 3.12 |
| 101 |
< |
O_SPCE 0.15532 3.16549 |
| 101 |
> |
O_TIP5P-E 0.178 3.097 |
| 102 |
> |
O_SPCE 0.15532 3.16549 |
| 103 |
|
O_SPC 0.15532 3.16549 |
| 104 |
|
CH4 0.279 3.73 |
| 105 |
|
CH3 0.185 3.75 |
| 106 |
|
CH2 0.0866 3.95 |
| 107 |
< |
CH 0.0189 4.68 |
| 107 |
> |
CH 0.0189 4.68 |
| 108 |
|
HEAD 0.185 0.75 |
| 109 |
< |
TB1 0.0866 4.0 |
| 109 |
> |
TB1 0.0866 4.0 |
| 110 |
|
TE1 0.185 4.0 |
| 111 |
|
TB2 0.25 6.0 |
| 112 |
|
TE2 0.5 6.0 |
| 121 |
|
Ne 0.09339914589 2.72 |
| 122 |
|
S 0.36366050421 3.52 |
| 123 |
|
Cl 0.344781953445 3.35 |
| 124 |
+ |
Cl- 0.100 4.445 |
| 125 |
+ |
Na+ 0.118 2.579 |
| 126 |
|
Ar 0.238068461226 3.41 |
| 127 |
|
Br 0.511111921764 3.54 |
| 128 |
|
Kr 0.32590340268 3.83 |
| 129 |
< |
Cl- 0.100 4.445 |
| 130 |
< |
Na+ 0.118 2.579 |
| 129 |
> |
U 1.0 1.0 |
| 130 |
> |
Pchg+ 0.1 3.0 |
| 131 |
> |
Pchg- 0.1 3.0 |
| 132 |
> |
PDIP 0.15 5.0 |
| 133 |
> |
DPD 1.194 4.70 |
| 134 |
|
end LennardJonesAtomTypes |
| 135 |
|
|
| 136 |
|
begin ChargeAtomTypes |
| 137 |
< |
// Name charge |
| 137 |
> |
// Name charge |
| 138 |
|
O_TIP3P -0.834 |
| 139 |
|
O_SPCE -0.8476 |
| 140 |
|
O_SPC -0.82 |
| 141 |
< |
H_TIP3P 0.417 |
| 142 |
< |
H_TIP4P 0.520 |
| 143 |
< |
H_TIP4P-Ew 0.52422 |
| 144 |
< |
H_TIP5P 0.241 |
| 145 |
< |
H_SPCE 0.4238 |
| 146 |
< |
H_SPC 0.42 |
| 141 |
> |
H_TIP3P 0.417 |
| 142 |
> |
H_TIP4P 0.520 |
| 143 |
> |
H_TIP4P-Ew 0.52422 |
| 144 |
> |
H_TIP5P 0.241 |
| 145 |
> |
H_SPCE 0.4238 |
| 146 |
> |
H_SPC 0.42 |
| 147 |
|
EP_TIP4P -1.040 |
| 148 |
< |
EP_TIP4P-Ew -1.04844 |
| 148 |
> |
EP_TIP4P-Ew -1.04844 |
| 149 |
|
EP_TIP5P -0.241 |
| 150 |
< |
Cl- -1.0 |
| 151 |
< |
Na+ 1.0 |
| 150 |
> |
Cl -1.0 |
| 151 |
> |
Cl- -1.0 |
| 152 |
> |
Na+ 1.0 |
| 153 |
> |
Pchg+ 0.5 |
| 154 |
> |
Pchg- -1.0 |
| 155 |
|
end ChargeAtomTypes |
| 156 |
|
|
| 157 |
|
begin MultipoleAtomTypes |
| 186 |
|
// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
| 187 |
|
// esu centi-barn) |
| 188 |
|
// |
| 189 |
+ |
H_DIP3P d 0.0 0.0 0.0 1.91 |
| 190 |
+ |
DIP d 0.0 0.0 0.0 1.91 |
| 191 |
|
SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
| 192 |
|
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
| 193 |
|
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
| 194 |
|
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
| 195 |
< |
TAP dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
| 195 |
> |
TAP dq 0.0 0.0 0.0 2.12 -1.682 1.762 -0.08 |
| 196 |
> |
PDIP d 0.0 0.0 0.0 9.6064 |
| 197 |
|
//HDP s 0.0 0.0 0.0 20.6 4.63 |
| 198 |
|
end MultipoleAtomTypes |
| 199 |
|
|
| 207 |
|
|
| 208 |
|
begin StickyPowerAtomTypes |
| 209 |
|
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
| 210 |
< |
TAP 0.07715 9.5 4.90 2.75 3.80 2.75 3.05 |
| 210 |
> |
TAP 0.075 5.5 0.25 2.75 3.5 2.75 3.25 |
| 211 |
|
end StickyPowerAtomTypes |
| 212 |
|
|
| 213 |
|
begin BondTypes |
